6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C22H22BrN3O2 — CID 135875716

IUPAC6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Br)ccc12
InChIInChI=1S/C22H22BrN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,25,27,28)/b24-13+
InChIKeyQBKQRJJHMWJQHD-ZMOGYAJESA-N
MW440.34 g/mol
LogP4.73
Rot. Bonds4

About 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875716) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875716
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Br)ccc12
InChIInChI=1S/C22H22BrN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,25,27,28)/b24-13+
InChIKeyQBKQRJJHMWJQHD-ZMOGYAJESA-N
XLogP4.73
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875716) is 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is QBKQRJJHMWJQHD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22BrN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,25,27,28)/b24-13+.
What are the key properties of 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 440.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).